Molecular dynamics calculation of interaction forces between colloids in aqueous electrolyte solutions using an implicit solvent model

Abstract

The interaction forces between like-charged colloids in 0.1 and 0.001 M NaCl aqueous solutions were calculated by molecular dynamics (MD) simulations with an implicit solvent model based on the potentials of mean force. The resultant forces were in good agreement with the theoretical predictions based on the Poisson-Boltzmann equation with a suitable approximation, demonstrating that the interactions between charged colloids in aqueous electrolyte solutions can be computed by our simulation methodology. Also, our MD simulations can visualize the overlap of the electric double-layers formed around the charged colloids, which is difficult to depict by theoretical treatment. Copyright © 2005 The Society of Chemical Engineers, Japan.